First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO 2 reduction to CO on graphene

2020 ◽  
Author(s):  
Ruihu Lu ◽  
Lixue Xia ◽  
Huan Wang ◽  
Yan Zhao
Keyword(s):  
Synergistic Effect ◽  
First Principles ◽  
Lattice Strain

Synergistic effect of lattice strain and Co doping on enhancing thermal stability in Fe16N2 thin film with high magnetization

2020 ◽  
Vol 495 ◽  
pp. 165873 ◽  
Author(s):  
Lei Wang ◽  
Chun Feng ◽  
Mi-Dan Cao ◽  
Fei Meng ◽  
Yu-Kun Li ◽  
...  
Keyword(s):  
Thin Film ◽  
Thermal Stability ◽  
Synergistic Effect ◽  
Lattice Strain ◽  
Co Doping

Synergistic effect of Ti and F co-doping on dehydrogenation properties of MgH2 from first-principles calculations

2012 ◽  
Vol 538 ◽  
pp. 205-211 ◽  
Author(s):  
J. Zhang ◽  
Y.N. Huang ◽  
C. Mao ◽  
P. Peng
Keyword(s):  
Synergistic Effect ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doping

Experimental and First-Principles Investigations of Lattice Strain Effect on Electronic and Optical Properties of Biotemplated BiFeO3 Nanoparticles

2016 ◽  
Vol 120 (45) ◽  
pp. 26012-26020 ◽  
Author(s):  
N. S. A. Satar ◽  
A. W. Aziz ◽  
M. K. Yaakob ◽  
M. Z. A. Yahya ◽  
O. H. Hassan ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Lattice Strain ◽  
Strain Effect ◽  
Electronic And Optical Properties ◽  
Bifeo3 Nanoparticles

scholarly journals Strain-induced creation and switching of anion vacancy layers in perovskite oxynitrides

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Takafumi Yamamoto ◽  
Akira Chikamatsu ◽  
Shunsaku Kitagawa ◽  
Nana Izumo ◽  
Shunsuke Yamashita ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Strain ◽  
Anion Vacancy ◽  
Perovskite Oxides ◽  
Strain Effect ◽  
First Principles Calculations ◽  
Ammonia Treatment ◽  
Oxide Heterostructures ◽  
Thin Film Oxides ◽  
Order Pattern

AbstractPerovskite oxides can host various anion-vacancy orders, which greatly change their properties, but the order pattern is still difficult to manipulate. Separately, lattice strain between thin film oxides and a substrate induces improved functions and novel states of matter, while little attention has been paid to changes in chemical composition. Here we combine these two aspects to achieve strain-induced creation and switching of anion-vacancy patterns in perovskite films. Epitaxial SrVO3 films are topochemically converted to anion-deficient oxynitrides by ammonia treatment, where the direction or periodicity of defect planes is altered depending on the substrate employed, unlike the known change in crystal orientation. First-principles calculations verified its biaxial strain effect. Like oxide heterostructures, the oxynitride has a superlattice of insulating and metallic blocks. Given the abundance of perovskite families, this study provides new opportunities to design superlattices by chemically modifying simple perovskite oxides with tunable anion-vacancy patterns through epitaxial lattice strain.

First-Principles Calculations on Resistance and Electronic Properties of H2 Adsorption on CoO-SnO2 Heterojunction Surface

2021 ◽  
Author(s):  
Xia Yun He ◽  
Jing Li ◽  
Lin Tao ◽  
Shuai Nie ◽  
Timing Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Metal Oxides ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Pure Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
H2 Adsorption

Compared with pure metal oxides, heterojunction greatly changes the response to gas by the synergistic effect of interface. In this work, density functional theory was used to reveal the adsorption...

Structural phase instability, mixed-phase, and energy band gap change in BiFeO3 under lattice strain effect from first-principles investigation

2021 ◽  
Author(s):  
Muhamad Kamil Yaakob ◽  
Nur Miza Atikah Zulkafli ◽  
Muhd Firdaus Kasim ◽  
Mohamad Hafiz Mamat ◽  
Ahmad Azmin Mohamad ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Lattice Strain ◽  
Structural Phase ◽  
Mixed Phase ◽  
Strain Effect ◽  
Energy Band Gap ◽  
Phase Instability

Tuning the phase stability of Mo-based TMD monolayers through coupled vacancy defects and lattice strain

2018 ◽  
Vol 6 (35) ◽  
pp. 9561-9568 ◽  
Author(s):  
Qing Tang
Keyword(s):  
Synergistic Effect ◽  
Phase Stability ◽  
Lattice Strain ◽  
Vacancy Defects

The synergistic effect between vacancies and lattice strain improves the possibility of achieving the 2H to 1T′ transition in Mo-based TMDs.

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